(2-amino-N-methylanilino) 2-[4-[4-(N,2-diaminoanilino)oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl carbonate

C27H41N5O8 — CID 135158809

IUPAC(2-amino-N-methylanilino) 2-[4-[4-(N,2-diaminoanilino)oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl carbonate
SMILESCN(OC(=O)OCCOC(C)(C)CCOC(C)(C)CCOC(=O)ON(N)c1ccccc1N)c1ccccc1N
InChIInChI=1S/C27H41N5O8/c1-26(2,14-16-35-25(34)40-32(30)23-13-9-7-11-21(23)29)37-17-15-27(3,4)38-19-18-36-24(33)39-31(5)22-12-8-6-10-20(22)28/h6-13H,14-19,28-30H2,1-5H3
InChIKeySWQRMBCDNCWHHM-UHFFFAOYSA-N
MW563.65 g/mol
LogP4.17
Rot. Bonds15

About (2-amino-N-methylanilino) 2-[4-[4-(N,2-diaminoanilino)oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl carbonate

(2-amino-N-methylanilino) 2-[4-[4-(N,2-diaminoanilino)oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl carbonate (PubChem CID 135158809) has the molecular formula C27H41N5O8 and a molecular weight of 563.65 g/mol. Its IUPAC name is (2-amino-N-methylanilino) 2-[4-[4-(N,2-diaminoanilino)oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl carbonate.

Molecular Properties

Compound Name(2-amino-N-methylanilino) 2-[4-[4-(N,2-diaminoanilino)oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl carbonate
PubChem CID135158809
Molecular FormulaC27H41N5O8
Molecular Weight563.65 g/mol
Exact Mass563.30
IUPAC Name(2-amino-N-methylanilino) 2-[4-[4-(N,2-diaminoanilino)oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl carbonate
SMILESCN(OC(=O)OCCOC(C)(C)CCOC(C)(C)CCOC(=O)ON(N)c1ccccc1N)c1ccccc1N
InChIInChI=1S/C27H41N5O8/c1-26(2,14-16-35-25(34)40-32(30)23-13-9-7-11-21(23)29)37-17-15-27(3,4)38-19-18-36-24(33)39-31(5)22-12-8-6-10-20(22)28/h6-13H,14-19,28-30H2,1-5H3
InChIKeySWQRMBCDNCWHHM-UHFFFAOYSA-N
XLogP4.17
TPSA174.06 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-N-methylanilino) 2-[4-[4-(N,2-diaminoanilino)oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl carbonate?
The IUPAC name of (2-amino-N-methylanilino) 2-[4-[4-(N,2-diaminoanilino)oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl carbonate (CID 135158809) is (2-amino-N-methylanilino) 2-[4-[4-(N,2-diaminoanilino)oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl carbonate.
What is the SMILES notation for (2-amino-N-methylanilino) 2-[4-[4-(N,2-diaminoanilino)oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl carbonate?
The canonical SMILES for (2-amino-N-methylanilino) 2-[4-[4-(N,2-diaminoanilino)oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl carbonate is CN(OC(=O)OCCOC(C)(C)CCOC(C)(C)CCOC(=O)ON(N)c1ccccc1N)c1ccccc1N.
What is the InChIKey of (2-amino-N-methylanilino) 2-[4-[4-(N,2-diaminoanilino)oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl carbonate?
The InChIKey is SWQRMBCDNCWHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O8/c1-26(2,14-16-35-25(34)40-32(30)23-13-9-7-11-21(23)29)37-17-15-27(3,4)38-19-18-36-24(33)39-31(5)22-12-8-6-10-20(22)28/h6-13H,14-19,28-30H2,1-5H3.
What are the key properties of (2-amino-N-methylanilino) 2-[4-[4-(N,2-diaminoanilino)oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl carbonate?
(2-amino-N-methylanilino) 2-[4-[4-(N,2-diaminoanilino)oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl carbonate has a molecular weight of 563.65 g/mol, XLogP of 4.17, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-N-methylanilino) 2-[4-[4-(N,2-diaminoanilino)oxycarbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl carbonate is sourced from PubChem (CID 135158809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).