N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]butanamide;N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]propanamide

C43H46N8O2 — CID 159199604

IUPACN-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]butanamide;N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(-c2cccc(CNc3cccnc3N)c2)c1.CCCC(=O)Nc1cccc(-c2cccc(CNc3cccnc3N)c2)c1
InChIInChI=1S/C22H24N4O.C21H22N4O/c1-2-6-21(27)26-19-10-4-9-18(14-19)17-8-3-7-16(13-17)15-25-20-11-5-12-24-22(20)23;1-2-20(26)25-18-9-4-8-17(13-18)16-7-3-6-15(12-16)14-24-19-10-5-11-23-21(19)22/h3-5,7-14,25H,2,6,15H2,1H3,(H2,23,24)(H,26,27);3-13,24H,2,14H2,1H3,(H2,22,23)(H,25,26)
InChIKeyKPCRUHVPBOINMA-UHFFFAOYSA-N
MW706.89 g/mol
LogP8.97
Rot. Bonds13

About N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]butanamide;N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]propanamide

N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]butanamide;N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]propanamide (PubChem CID 159199604) has the molecular formula C43H46N8O2 and a molecular weight of 706.89 g/mol. Its IUPAC name is N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]butanamide;N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]butanamide;N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]propanamide
PubChem CID159199604
Molecular FormulaC43H46N8O2
Molecular Weight706.89 g/mol
Exact Mass706.37
IUPAC NameN-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]butanamide;N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(-c2cccc(CNc3cccnc3N)c2)c1.CCCC(=O)Nc1cccc(-c2cccc(CNc3cccnc3N)c2)c1
InChIInChI=1S/C22H24N4O.C21H22N4O/c1-2-6-21(27)26-19-10-4-9-18(14-19)17-8-3-7-16(13-17)15-25-20-11-5-12-24-22(20)23;1-2-20(26)25-18-9-4-8-17(13-18)16-7-3-6-15(12-16)14-24-19-10-5-11-23-21(19)22/h3-5,7-14,25H,2,6,15H2,1H3,(H2,23,24)(H,26,27);3-13,24H,2,14H2,1H3,(H2,22,23)(H,25,26)
InChIKeyKPCRUHVPBOINMA-UHFFFAOYSA-N
XLogP8.97
TPSA160.08 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 58.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]butanamide;N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]propanamide?
The IUPAC name of N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]butanamide;N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]propanamide (CID 159199604) is N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]butanamide;N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]propanamide.
What is the SMILES notation for N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]butanamide;N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]propanamide?
The canonical SMILES for N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]butanamide;N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]propanamide is CCC(=O)Nc1cccc(-c2cccc(CNc3cccnc3N)c2)c1.CCCC(=O)Nc1cccc(-c2cccc(CNc3cccnc3N)c2)c1.
What is the InChIKey of N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]butanamide;N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]propanamide?
The InChIKey is KPCRUHVPBOINMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O.C21H22N4O/c1-2-6-21(27)26-19-10-4-9-18(14-19)17-8-3-7-16(13-17)15-25-20-11-5-12-24-22(20)23;1-2-20(26)25-18-9-4-8-17(13-18)16-7-3-6-15(12-16)14-24-19-10-5-11-23-21(19)22/h3-5,7-14,25H,2,6,15H2,1H3,(H2,23,24)(H,26,27);3-13,24H,2,14H2,1H3,(H2,22,23)(H,25,26).
What are the key properties of N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]butanamide;N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]propanamide?
N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]butanamide;N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]propanamide has a molecular weight of 706.89 g/mol, XLogP of 8.97, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]butanamide;N-[3-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]phenyl]propanamide is sourced from PubChem (CID 159199604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).