1-[2-(benzylamino)-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C28H35N3O — CID 10071317

IUPAC1-[2-(benzylamino)-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H35N3O/c1-20(2)24-16-11-17-25(21(3)4)27(24)31-28(32)30-19-26(23-14-9-6-10-15-23)29-18-22-12-7-5-8-13-22/h5-17,20-21,26,29H,18-19H2,1-4H3,(H2,30,31,32)
InChIKeyMNLTXGNMKKIXGG-UHFFFAOYSA-N
MW429.61 g/mol
LogP6.59
Rot. Bonds9

About 1-[2-(benzylamino)-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[2-(benzylamino)-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 10071317) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-[2-(benzylamino)-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(benzylamino)-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID10071317
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name1-[2-(benzylamino)-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C28H35N3O/c1-20(2)24-16-11-17-25(21(3)4)27(24)31-28(32)30-19-26(23-14-9-6-10-15-23)29-18-22-12-7-5-8-13-22/h5-17,20-21,26,29H,18-19H2,1-4H3,(H2,30,31,32)
InChIKeyMNLTXGNMKKIXGG-UHFFFAOYSA-N
XLogP6.59
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylamino)-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[2-(benzylamino)-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 10071317) is 1-[2-(benzylamino)-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(benzylamino)-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[2-(benzylamino)-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)NCC(NCc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-(benzylamino)-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is MNLTXGNMKKIXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O/c1-20(2)24-16-11-17-25(21(3)4)27(24)31-28(32)30-19-26(23-14-9-6-10-15-23)29-18-22-12-7-5-8-13-22/h5-17,20-21,26,29H,18-19H2,1-4H3,(H2,30,31,32).
What are the key properties of 1-[2-(benzylamino)-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[2-(benzylamino)-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 429.61 g/mol, XLogP of 6.59, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylamino)-2-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 10071317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).