N-[(2,4-dimethoxyphenyl)-[4-[2-[[1-[[(4-methylphenyl)-phenylmethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate

C52H52N3O7- — CID 23590063

IUPACN-[(2,4-dimethoxyphenyl)-[4-[2-[[1-[[(4-methylphenyl)-phenylmethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate
SMILESCCCCC(NC(=O)COc1ccc(C(/N=C(\[O-])OCC2c3ccccc3-c3ccccc32)c2ccc(OC)cc2OC)cc1)C(=O)NC(c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C52H53N3O7/c1-5-6-20-46(51(57)54-49(35-14-8-7-9-15-35)36-23-21-34(2)22-24-36)53-48(56)33-61-38-27-25-37(26-28-38)50(44-30-29-39(59-3)31-47(44)60-4)55-52(58)62-32-45-42-18-12-10-16-40(42)41-17-11-13-19-43(41)45/h7-19,21-31,45-46,49-50H,5-6,20,32-33H2,1-4H3,(H,53,56)(H,54,57)(H,55,58)/p-1
InChIKeyYEDUTIBLQKTDPQ-UHFFFAOYSA-M
MW831.00 g/mol
LogP8.61
Rot. Bonds18

About N-[(2,4-dimethoxyphenyl)-[4-[2-[[1-[[(4-methylphenyl)-phenylmethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate

N-[(2,4-dimethoxyphenyl)-[4-[2-[[1-[[(4-methylphenyl)-phenylmethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate (PubChem CID 23590063) has the molecular formula C52H52N3O7- and a molecular weight of 831.00 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)-[4-[2-[[1-[[(4-methylphenyl)-phenylmethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)-[4-[2-[[1-[[(4-methylphenyl)-phenylmethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate
PubChem CID23590063
Molecular FormulaC52H52N3O7-
Molecular Weight831.00 g/mol
Exact Mass830.38
IUPAC NameN-[(2,4-dimethoxyphenyl)-[4-[2-[[1-[[(4-methylphenyl)-phenylmethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate
SMILESCCCCC(NC(=O)COc1ccc(C(/N=C(\[O-])OCC2c3ccccc3-c3ccccc32)c2ccc(OC)cc2OC)cc1)C(=O)NC(c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C52H53N3O7/c1-5-6-20-46(51(57)54-49(35-14-8-7-9-15-35)36-23-21-34(2)22-24-36)53-48(56)33-61-38-27-25-37(26-28-38)50(44-30-29-39(59-3)31-47(44)60-4)55-52(58)62-32-45-42-18-12-10-16-40(42)41-17-11-13-19-43(41)45/h7-19,21-31,45-46,49-50H,5-6,20,32-33H2,1-4H3,(H,53,56)(H,54,57)(H,55,58)/p-1
InChIKeyYEDUTIBLQKTDPQ-UHFFFAOYSA-M
XLogP8.61
TPSA130.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.00
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)-[4-[2-[[1-[[(4-methylphenyl)-phenylmethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate?
The IUPAC name of N-[(2,4-dimethoxyphenyl)-[4-[2-[[1-[[(4-methylphenyl)-phenylmethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate (CID 23590063) is N-[(2,4-dimethoxyphenyl)-[4-[2-[[1-[[(4-methylphenyl)-phenylmethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)-[4-[2-[[1-[[(4-methylphenyl)-phenylmethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)-[4-[2-[[1-[[(4-methylphenyl)-phenylmethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate is CCCCC(NC(=O)COc1ccc(C(/N=C(\[O-])OCC2c3ccccc3-c3ccccc32)c2ccc(OC)cc2OC)cc1)C(=O)NC(c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)-[4-[2-[[1-[[(4-methylphenyl)-phenylmethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate?
The InChIKey is YEDUTIBLQKTDPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C52H53N3O7/c1-5-6-20-46(51(57)54-49(35-14-8-7-9-15-35)36-23-21-34(2)22-24-36)53-48(56)33-61-38-27-25-37(26-28-38)50(44-30-29-39(59-3)31-47(44)60-4)55-52(58)62-32-45-42-18-12-10-16-40(42)41-17-11-13-19-43(41)45/h7-19,21-31,45-46,49-50H,5-6,20,32-33H2,1-4H3,(H,53,56)(H,54,57)(H,55,58)/p-1.
What are the key properties of N-[(2,4-dimethoxyphenyl)-[4-[2-[[1-[[(4-methylphenyl)-phenylmethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate?
N-[(2,4-dimethoxyphenyl)-[4-[2-[[1-[[(4-methylphenyl)-phenylmethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate has a molecular weight of 831.00 g/mol, XLogP of 8.61, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)-[4-[2-[[1-[[(4-methylphenyl)-phenylmethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]phenyl]methyl]-1-(9H-fluoren-9-ylmethoxy)methanimidate is sourced from PubChem (CID 23590063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).